AlCu54

Axis x y z Periodic
1 7.713 0.000 0.000 True
2 0.000 7.713 0.000 True
3 0.000 0.000 29.088 True
Lengths: 7.713 7.713 29.088
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 445
Total energy -193.780 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.010 eV/Ang3
Sum of atomic masses in unit cell 3458.466 au
Age 14.546 months
Items
Dipole_val -0.567
ads_E -2.893
ads_site 2b
atom_E -0.295
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.926
Chemical formula AlCu54
Magnetic moment -0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -190.592
str_E -193.780
Random (unique) ID 1a4d335af6413332479feffddc2493ff
Username hecc
Volume of unit cell 1730.483 Ang3